2-[(2-{[2-(1H-indol-3-yl)ethyl]amino}quinazolin-4-yl)amino]ethan-1-ol hydrochloride

• ChemBase编号: 224858
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: n1c(c2c(nc1NCCc1c[nH]c3c1cccc3)cccc2)NCCO.Cl
• Canonical SMILES: OCCNc1nc(NCCc2c[nH]c3c2cccc3)nc2c1cccc2.Cl
• InChI: InChI=1S/C20H21N5O.ClH/c26-12-11-21-19-16-6-2-4-8-18(16)24-20(25-19)22-10-9-14-13-23-17-7-3-1-5-15(14)17;/h1-8,13,23,26H,9-12H2,(H2,21,22,24,25);1H
• InChIKey: KTSYAGMFXDFYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[2-(1H-indol-3-yl)ethyl]amino}quinazolin-4-yl)amino]ethan-1-ol hydrochloride
• IUPAC传统名: 2-[(2-{[2-(1H-indol-3-yl)ethyl]amino}quinazolin-4-yl)amino]ethanol hydrochloride

登记号

• PubChem SID: 164280768
• PubChem CID: 52994410

理论计算性质

• Acid pKa: 15.446403
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.9404763
• LogD (pH = 7.4): 2.990464
• Log P: 3.0656567
• 摩尔折射率: 106.194 cm^3
• 极化性: 41.075836 Å^3
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds